N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C23H30ClN3O3S3 — CID 44947722

About N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 44947722) has the molecular formula C23H30ClN3O3S3 and a molecular weight of 528.17 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• PubChem CID: 44947722
• Molecular Formula: C23H30ClN3O3S3
• Molecular Weight: 528.17 g/mol
• Exact Mass: 527.11
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• SMILES: Cc1ccc(SCCCC(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl
• InChI: InChI=1S/C23H29N3O3S3.ClH/c1-17-7-9-18(10-8-17)30-15-5-6-22(27)26(14-13-25(2)3)23-24-20-12-11-19(32(4,28)29)16-21(20)31-23;/h7-12,16H,5-6,13-15H2,1-4H3;1H
• InChIKey: ALZHYFGYFQSXEP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 70.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.17
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 44947722) is N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is Cc1ccc(SCCCC(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The InChIKey is ALZHYFGYFQSXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S3.ClH/c1-17-7-9-18(10-8-17)30-15-5-6-22(27)26(14-13-25(2)3)23-24-20-12-11-19(32(4,28)29)16-21(20)31-23;/h7-12,16H,5-6,13-15H2,1-4H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 528.17 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 44947722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).